Adsorption Mechanism of Inhibitor and Guest Molecules on the Surface of Gas Hydrates

Journal of the American Chemical Society
Takuma YagasakiHideki Tanaka

Abstract

The adsorption of guest and kinetic inhibitor molecules on the surface of methane hydrate is investigated by using molecular dynamics simulations. We calculate the free energy profile for transferring a solute molecule from bulk water to the hydrate surface for various molecules. Spherical solutes with a diameter of ∼0.5 nm are significantly stabilized at the hydrate surface, whereas smaller and larger solutes exhibit lower adsorption affinity than the solutes of intermediate size. The range of the attractive force is subnanoscale, implying that this force has no effect on the macroscopic mass transfer of guest molecules in crystal growth processes of gas hydrates. We also examine the adsorption mechanism of a kinetic hydrate inhibitor. It is found that a monomer of the kinetic hydrate inhibitor is strongly adsorbed on the hydrate surface. However, the hydrogen bonding between the amide group of the inhibitor and water molecules on the hydrate surface, which was believed to be the driving force for the adsorption, makes no contribution to the adsorption affinity. The preferential adsorption of both the kinetic inhibitor and the spherical molecules to the surface is mainly due to the entropic stabilization arising from the prese...Continue Reading

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Citations

Nov 21, 2015·Physical Chemistry Chemical Physics : PCCP·Takuma YagasakiHideki Tanaka
Oct 13, 2017·Journal of Computational Chemistry·Masakazu MatsumotoHideki Tanaka
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